methyl 3,5-dimethoxy-2-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 3,5-dimethoxy-2-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 3,5-dimethoxy-2-[[4-(3-pyridylmethyl)-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 3,5-dimethoxy-2-[[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3,5-dimethoxy-2-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 3,5-dimethoxy-2-[[4-(3-pyridylmethyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C22H29N3O4 MolecularWeight: 399.48336

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C(=C1)C(=O)OC)CN2CCCN(CC2)CC3=CN=CC=C3)OC

Isomeric SMILES

COC1=CC(=C(C(=C1)C(=O)OC)CN2CCCN(CC2)CC3=CN=CC=C3)OC

InChI

InChI=1S/C22H29N3O4/c1-27-18-12-19(22(26)29-3)20(21(13-18)28-2)16-25-9-5-8-24(10-11-25)15-17-6-4-7-23-14-17/h4,6-7,12-14H,5,8-11,15-16H2,1-3H3